N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide

C59H75N11O13 — CID 177053354

About N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide

N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide (PubChem CID 177053354) has the molecular formula C59H75N11O13 and a molecular weight of 1146.31 g/mol. Its IUPAC name is N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 177053354
• Molecular Formula: C59H75N11O13
• Molecular Weight: 1146.31 g/mol
• Exact Mass: 1145.55
• IUPAC Name: N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide
• SMILES: C=Cc1[nH]c(C(=O)NC2COC(=O)C(C3CCCCC3)N(C)C(=O)[C@@H]3C/C=C\C[C@@H](C(=O)N(C)C(C4CCCCC4)C(=O)OCC(NC(=O)c4cnc5ccccc5n4)C(=O)NC(C)C(=O)N3C)N(C)C(=O)C(C)NC2=O)cc(=O)c1C=C
• InChI: InChI=1S/C59H75N11O13/c1-9-37-38(10-2)63-41(29-47(37)71)50(72)65-43-31-82-58(80)48(35-21-13-11-14-22-35)69(7)56(78)46-28-20-19-27-45(67(5)54(76)33(3)61-52(43)74)57(79)70(8)49(36-23-15-12-16-24-36)59(81)83-32-44(53(75)62-34(4)55(77)68(46)6)66-51(73)42-30-60-39-25-17-18-26-40(39)64-42/h9-10,17-20,25-26,29-30,33-36,43-46,48-49H,1-2,11-16,21-24,27-28,31-32H2,3-8H3,(H,61,74)(H,62,75)(H,63,71)(H,65,72)(H,66,73)/b20-19-/t33?,34?,43?,44?,45-,46-,48?,49?/m0/s1
• InChIKey: OZYBZYUFCMTXKI-PRATXEHSSA-N
• XLogP: 2.43
• TPSA: 308.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.31
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide (CID 177053354) is N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide is C=Cc1[nH]c(C(=O)NC2COC(=O)C(C3CCCCC3)N(C)C(=O)[C@@H]3C/C=C\C[C@@H](C(=O)N(C)C(C4CCCCC4)C(=O)OCC(NC(=O)c4cnc5ccccc5n4)C(=O)NC(C)C(=O)N3C)N(C)C(=O)C(C)NC2=O)cc(=O)c1C=C.

What is the InChIKey of N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

The InChIKey is OZYBZYUFCMTXKI-PRATXEHSSA-N. The full InChI is InChI=1S/C59H75N11O13/c1-9-37-38(10-2)63-41(29-47(37)71)50(72)65-43-31-82-58(80)48(35-21-13-11-14-22-35)69(7)56(78)46-28-20-19-27-45(67(5)54(76)33(3)61-52(43)74)57(79)70(8)49(36-23-15-12-16-24-36)59(81)83-32-44(53(75)62-34(4)55(77)68(46)6)66-51(73)42-30-60-39-25-17-18-26-40(39)64-42/h9-10,17-20,25-26,29-30,33-36,43-46,48-49H,1-2,11-16,21-24,27-28,31-32H2,3-8H3,(H,61,74)(H,62,75)(H,63,71)(H,65,72)(H,66,73)/b20-19-/t33?,34?,43?,44?,45-,46-,48?,49?/m0/s1.

What are the key properties of N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide?

N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide has a molecular weight of 1146.31 g/mol, XLogP of 2.43, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,14S,28Z)-20-[[5,6-bis(ethenyl)-4-oxo-1H-pyridine-2-carbonyl]amino]-11,24-dicyclohexyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacont-28-en-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 177053354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).